2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile

C14H13ClN6 — CID 104719926

IUPAC2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCl)n2CCCn1ccnn1
InChIInChI=1S/C14H13ClN6/c15-9-13-18-14-11(10-16)3-1-4-12(14)21(13)7-2-6-20-8-5-17-19-20/h1,3-5,8H,2,6-7,9H2
InChIKeyRCOFZBCQBNYGEW-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.33
Rot. Bonds5

About 2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile

2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile (PubChem CID 104719926) has the molecular formula C14H13ClN6 and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile
PubChem CID104719926
Molecular FormulaC14H13ClN6
Molecular Weight300.75 g/mol
Exact Mass300.09
IUPAC Name2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCl)n2CCCn1ccnn1
InChIInChI=1S/C14H13ClN6/c15-9-13-18-14-11(10-16)3-1-4-12(14)21(13)7-2-6-20-8-5-17-19-20/h1,3-5,8H,2,6-7,9H2
InChIKeyRCOFZBCQBNYGEW-UHFFFAOYSA-N
XLogP2.33
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
CID 104719884
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
CID 106005131
2-(chloromethyl)-1-(pyridazin-3-ylmethyl)benzimidazole-4-carbonitrile
CID 106897010
2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
CID 106004632
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153
2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile
CID 106420163
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile
CID 104719711
2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile
CID 104719349
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile (CID 104719926) is 2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(CCl)n2CCCn1ccnn1.
What is the InChIKey of 2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile?
The InChIKey is RCOFZBCQBNYGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6/c15-9-13-18-14-11(10-16)3-1-4-12(14)21(13)7-2-6-20-8-5-17-19-20/h1,3-5,8H,2,6-7,9H2.
What are the key properties of 2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile has a molecular weight of 300.75 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).